Prediction of Binding Mode of Secondary Metabolites in Apium graveolens to Bcl-2

Authors

• Kee Pei Shan, Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor, West Java, IndonesiaFollow
• Nyi Mekar Saptarini, Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor, West Java, Indonesia
• Jutti Levita, Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor, West Java, Indonesia.

Abstract

Developing new cytotoxic agent which has minimal effect against normal cell is required
to reduce the side effects obtained from the existing chemotherapy agents. Celery (Apium
graveolens) showed several pharmacology activities, including anti-cancer. This study was
conducted to predict and visualize the binding mode of ten secondary metabolites in A. graveolens,
i.e., apigenin, caffeic acid, kaempferol, limonene, shikimic acid, chlorogenic acid,
ascorbic acid, quercetin, eugenol and ferulic acid against Bcl-2. Navitoclax was employed as
reference. Molecular dokcing simulation was performed using AutoDoc Vina v.1.5.6. The
results showed that the interaction enery (Ei) ranged from -4.20 to -6.01 kcal/mol, whereas
inhibition constant (Ki) were 40.15 to 842.29 μM. Kaempferol showed the best affinity to
Bcl-2 (Ei=-6.01 kcal/mol; Ki=24,21 μM). Hydrogen bonds were bond between kampferol
and Lys20, Ser102, and Arg103, amino acid residues in Bcl-2.In conclusion,

Recommended Citation

Shan, Kee Pei; Saptarini, Nyi Mekar; and Levita, Jutti (2017) "Prediction of Binding Mode of Secondary Metabolites in Apium graveolens to Bcl-2," Pharmacology and Clinical Pharmacy Research: Vol. 2: Iss. 2, Article 5.
DOI: 10.15416/pcpr.v2i2.15209
Available at: https://journal.unpad.ac.id/pcpr/vol2/iss2/5